Marvin  09090816212D          

 21 23  0  0  0  0            999 V2000
    0.4125    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    1.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    2.2023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -0.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
 14  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  7  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12  6  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 20 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:5002

> <NAME>
fenoldopam

> <STAR>
3

> <IUPAC_NAME>
6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

> <INN>
fenoldopamum; fenoldopam; fenoldopam

> <FORMULA>
C16H16ClNO3

> <MASS>
305.75588

> <MONOISOTOPIC_MASS>
305.08187

> <CHARGE>
0

> <SMILES>
Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12

> <INCHI>
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

> <INCHIKEY>
TVURRHSHRRELCG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
67227-56-9

> <CHEMIDPLUS>
67227-56-9

> <DRUGBANK_ACCESSION>
DB00800

> <KEGG_COMPOUND_ACCESSION>
C07693

> <KEGG_DRUG_ACCESSION>
D07946

> <LINCS_ACCESSION>
LSM-1609

> <WIKIPEDIA_ACCESSION>
Fenoldopam

$$$$